2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C16H23FN2O5S2 — CID 90586856

IUPAC2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H23FN2O5S2/c1-11(2)15(16(20)19-9-8-12(10-19)25(3,21)22)18-26(23,24)14-7-5-4-6-13(14)17/h4-7,11-12,15,18H,8-10H2,1-3H3
InChIKeyFMMGWBDECFLJMU-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.77
Rot. Bonds6

About 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 90586856) has the molecular formula C16H23FN2O5S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID90586856
Molecular FormulaC16H23FN2O5S2
Molecular Weight406.50 g/mol
Exact Mass406.10
IUPAC Name2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H23FN2O5S2/c1-11(2)15(16(20)19-9-8-12(10-19)25(3,21)22)18-26(23,24)14-7-5-4-6-13(14)17/h4-7,11-12,15,18H,8-10H2,1-3H3
InChIKeyFMMGWBDECFLJMU-UHFFFAOYSA-N
XLogP0.77
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586881
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55345688
1-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 36941048
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
CID 119539702
2-fluoro-N-[(2S)-1-oxo-1-[(2R)-2-propan-2-ylmorpholin-4-yl]propan-2-yl]benzenesulfonamide
CID 97340478
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
2,6-difluoro-N-[2-(3-methylsulfonylpyrrolidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586879

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 90586856) is 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is FMMGWBDECFLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O5S2/c1-11(2)15(16(20)19-9-8-12(10-19)25(3,21)22)18-26(23,24)14-7-5-4-6-13(14)17/h4-7,11-12,15,18H,8-10H2,1-3H3.
What are the key properties of 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90586856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).